1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H32N6O — CID 46571879

IUPAC1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CNc3ccccc3CN(C)C3CCCCC3)nnc12
InChIInChI=1S/C26H32N6O/c1-3-31-25(33)21-14-8-10-16-23(21)32-24(28-29-26(31)32)17-27-22-15-9-7-11-19(22)18-30(2)20-12-5-4-6-13-20/h7-11,14-16,20,27H,3-6,12-13,17-18H2,1-2H3
InChIKeyUAAADRFDTIEMJL-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.44
Rot. Bonds7

About 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46571879) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID46571879
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CNc3ccccc3CN(C)C3CCCCC3)nnc12
InChIInChI=1S/C26H32N6O/c1-3-31-25(33)21-14-8-10-16-23(21)32-24(28-29-26(31)32)17-27-22-15-9-7-11-19(22)18-30(2)20-12-5-4-6-13-20/h7-11,14-16,20,27H,3-6,12-13,17-18H2,1-2H3
InChIKeyUAAADRFDTIEMJL-UHFFFAOYSA-N
XLogP4.44
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224826
1-[(2-chloro-4-methylanilino)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224894
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 46554701
4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349318
4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 56514011
4-ethyl-1-[[methyl(naphthalen-2-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78818356
4-ethyl-1-[[3-(methylamino)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 119919143
3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]-4-methyl-N-phenylbenzamide
CID 60537304
4-ethyl-1-[(3-hydroxypiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879145
1-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 120775237
3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 38773084
4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 129488496

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46571879) is 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CNc3ccccc3CN(C)C3CCCCC3)nnc12.
What is the InChIKey of 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UAAADRFDTIEMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-3-31-25(33)21-14-8-10-16-23(21)32-24(28-29-26(31)32)17-27-22-15-9-7-11-19(22)18-30(2)20-12-5-4-6-13-20/h7-11,14-16,20,27H,3-6,12-13,17-18H2,1-2H3.
What are the key properties of 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 444.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[cyclohexyl(methyl)amino]methyl]anilino]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46571879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).